1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride

C16H17Cl2FN2O2S — CID 18531569

IUPAC1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](c2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C16H16ClFN2O2S.ClH/c17-13-1-7-16(8-2-13)23(21,22)20-11-9-19(10-12-20)15-5-3-14(18)4-6-15;/h1-8H,9-12H2;1H
InChIKeyPDHDYERUUDADPS-UHFFFAOYSA-N
MW391.30 g/mol
LogP-1.30
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride

1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride (PubChem CID 18531569) has the molecular formula C16H17Cl2FN2O2S and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride
PubChem CID18531569
Molecular FormulaC16H17Cl2FN2O2S
Molecular Weight391.30 g/mol
Exact Mass390.04
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](c2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C16H16ClFN2O2S.ClH/c17-13-1-7-16(8-2-13)23(21,22)20-11-9-19(10-12-20)15-5-3-14(18)4-6-15;/h1-8H,9-12H2;1H
InChIKeyPDHDYERUUDADPS-UHFFFAOYSA-N
XLogP-1.30
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-(4-fluorophenyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4150837
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589924
1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 113074605
1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 26544769
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 3643766
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650
1-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine
CID 23028687
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-(4-fluorophenyl)piperazine
CID 4061277

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride (CID 18531569) is 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride is O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](c2ccc(F)cc2)CC1.[Cl-].
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride?
The InChIKey is PDHDYERUUDADPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S.ClH/c17-13-1-7-16(8-2-13)23(21,22)20-11-9-19(10-12-20)15-5-3-14(18)4-6-15;/h1-8H,9-12H2;1H.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride?
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride has a molecular weight of 391.30 g/mol, XLogP of -1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazin-4-ium chloride is sourced from PubChem (CID 18531569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).